1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

C23H28ClNO4 — CID 129308673

IUPAC1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESC/C=C(Cl)\C(COc1ccc2c(c1)OCC(N1CC(C(=O)O)C1)C2)=C(/C)C1CC1
InChIInChI=1S/C23H28ClNO4/c1-3-21(24)20(14(2)15-4-5-15)13-28-19-7-6-16-8-18(12-29-22(16)9-19)25-10-17(11-25)23(26)27/h3,6-7,9,15,17-18H,4-5,8,10-13H2,1-2H3,(H,26,27)/b20-14+,21-3+
InChIKeyFUSUEZDVIRHJLS-DMNALSMYSA-N
MW417.93 g/mol
LogP4.25
Rot. Bonds7

About 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid

1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (PubChem CID 129308673) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
PubChem CID129308673
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid
SMILESC/C=C(Cl)\C(COc1ccc2c(c1)OCC(N1CC(C(=O)O)C1)C2)=C(/C)C1CC1
InChIInChI=1S/C23H28ClNO4/c1-3-21(24)20(14(2)15-4-5-15)13-28-19-7-6-16-8-18(12-29-22(16)9-19)25-10-17(11-25)23(26)27/h3,6-7,9,15,17-18H,4-5,8,10-13H2,1-2H3,(H,26,27)/b20-14+,21-3+
InChIKeyFUSUEZDVIRHJLS-DMNALSMYSA-N
XLogP4.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid (CID 129308673) is 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is C/C=C(Cl)\C(COc1ccc2c(c1)OCC(N1CC(C(=O)O)C1)C2)=C(/C)C1CC1.
What is the InChIKey of 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
The InChIKey is FUSUEZDVIRHJLS-DMNALSMYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-3-21(24)20(14(2)15-4-5-15)13-28-19-7-6-16-8-18(12-29-22(16)9-19)25-10-17(11-25)23(26)27/h3,6-7,9,15,17-18H,4-5,8,10-13H2,1-2H3,(H,26,27)/b20-14+,21-3+.
What are the key properties of 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid?
1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid has a molecular weight of 417.93 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(E,2E)-3-chloro-2-(1-cyclopropylethylidene)pent-3-enoxy]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 129308673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).